(3aR,4R,5R,6aS)-4-[(1E)-7-methylocta-1,6-dienyl]-5-[(3S)-3-(oxan-2-yloxy)oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C26H40O6 — CID 22817102

IUPAC(3aR,4R,5R,6aS)-4-[(1E)-7-methylocta-1,6-dienyl]-5-[(3S)-3-(oxan-2-yloxy)oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)=CCCC/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1OCCC[C@@H]1OC1CCCCO1
InChIInChI=1S/C26H40O6/c1-18(2)10-5-3-4-6-11-19-20-16-24(27)30-23(20)17-22(19)32-26-21(12-9-15-29-26)31-25-13-7-8-14-28-25/h6,10-11,19-23,25-26H,3-5,7-9,12-17H2,1-2H3/b11-6+/t19-,20-,21+,22-,23+,25?,26?/m1/s1
InChIKeyTYMDRLKNYWHTMH-VAIXWMAUSA-N
MW448.60 g/mol
LogP5.06
Rot. Bonds9

About (3aR,4R,5R,6aS)-4-[(1E)-7-methylocta-1,6-dienyl]-5-[(3S)-3-(oxan-2-yloxy)oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-[(1E)-7-methylocta-1,6-dienyl]-5-[(3S)-3-(oxan-2-yloxy)oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 22817102) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(1E)-7-methylocta-1,6-dienyl]-5-[(3S)-3-(oxan-2-yloxy)oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(1E)-7-methylocta-1,6-dienyl]-5-[(3S)-3-(oxan-2-yloxy)oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID22817102
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name(3aR,4R,5R,6aS)-4-[(1E)-7-methylocta-1,6-dienyl]-5-[(3S)-3-(oxan-2-yloxy)oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)=CCCC/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1OCCC[C@@H]1OC1CCCCO1
InChIInChI=1S/C26H40O6/c1-18(2)10-5-3-4-6-11-19-20-16-24(27)30-23(20)17-22(19)32-26-21(12-9-15-29-26)31-25-13-7-8-14-28-25/h6,10-11,19-23,25-26H,3-5,7-9,12-17H2,1-2H3/b11-6+/t19-,20-,21+,22-,23+,25?,26?/m1/s1
InChIKeyTYMDRLKNYWHTMH-VAIXWMAUSA-N
XLogP5.06
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,4R,5R,6aS)-4-[(1E)-7-methylocta-1,6-dienyl]-5-[(3S)-3-(oxan-2-yloxy)oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 56625627
(3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-[(2R)-oxan-2-yl]oxynon-1-enyl]-5-[(2R)-oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 86332214
(3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 71463687
(3aR,5R,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 73357579
(3aR,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67875628
(3aR,4R,5R,6aS)-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70358135
(3aR,4R,5R,6aS)-4-[(3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 56625204
(3aR,4R,5R,6aS)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70358019
(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22803353
(5R,6R)-6-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one
CID 56634740
(3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70179407
(3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22815878

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(1E)-7-methylocta-1,6-dienyl]-5-[(3S)-3-(oxan-2-yloxy)oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(1E)-7-methylocta-1,6-dienyl]-5-[(3S)-3-(oxan-2-yloxy)oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 22817102) is (3aR,4R,5R,6aS)-4-[(1E)-7-methylocta-1,6-dienyl]-5-[(3S)-3-(oxan-2-yloxy)oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(1E)-7-methylocta-1,6-dienyl]-5-[(3S)-3-(oxan-2-yloxy)oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(1E)-7-methylocta-1,6-dienyl]-5-[(3S)-3-(oxan-2-yloxy)oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC(C)=CCCC/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1OCCC[C@@H]1OC1CCCCO1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(1E)-7-methylocta-1,6-dienyl]-5-[(3S)-3-(oxan-2-yloxy)oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is TYMDRLKNYWHTMH-VAIXWMAUSA-N. The full InChI is InChI=1S/C26H40O6/c1-18(2)10-5-3-4-6-11-19-20-16-24(27)30-23(20)17-22(19)32-26-21(12-9-15-29-26)31-25-13-7-8-14-28-25/h6,10-11,19-23,25-26H,3-5,7-9,12-17H2,1-2H3/b11-6+/t19-,20-,21+,22-,23+,25?,26?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(1E)-7-methylocta-1,6-dienyl]-5-[(3S)-3-(oxan-2-yloxy)oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[(1E)-7-methylocta-1,6-dienyl]-5-[(3S)-3-(oxan-2-yloxy)oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 448.60 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(1E)-7-methylocta-1,6-dienyl]-5-[(3S)-3-(oxan-2-yloxy)oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 22817102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).